DESIGN GOALS:

Comprehensive handling of reaction information

Requires the right mix of capabilities and tools, as well as flexibility in representing the information. For example, an atom mapping is a very powerful piece of information to have about a reaction; it allows you to use the reaction in more ways. Yet, it is impractical to require an atom map for every valid reaction.

The key questions are 'What type of reaction information will we encounter?' and 'What can we do with this information?'

Tight integration with current toolkits

Clearly, molecules and reactions are closely intertwined, both in chemistry and in the systems that one uses in handling information about chemistry. The "Reaction System" must be closely integrated with the current molecule tools.

Intuitive extensions of current languages & tools

The languages which we use to represent chemistry (SMILES, SMARTS, etc.), the toolkit model (objects, properties), and the database services (Thor, Merlin) are all useful platforms for expansion into reactions. It would be a mistake to diverge radically from these established models in developing reaction tools. By the same token, the languages and tools must fit the model that our users expect and are comfortable with for handling reactions.